3-methoxybutyl 4-methylbenzenesulfonate

C12H18O4S — CID 5240407

IUPAC3-methoxybutyl 4-methylbenzenesulfonate
SMILESCOC(C)CCOS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C12H18O4S/c1-10-4-6-12(7-5-10)17(13,14)16-9-8-11(2)15-3/h4-7,11H,8-9H2,1-3H3
InChIKeyHISPATBMMMNTSD-UHFFFAOYSA-N
MW258.34 g/mol
LogP2.13
Rot. Bonds6

About 3-methoxybutyl 4-methylbenzenesulfonate

3-methoxybutyl 4-methylbenzenesulfonate (PubChem CID 5240407) has the molecular formula C12H18O4S and a molecular weight of 258.34 g/mol. Its IUPAC name is 3-methoxybutyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name3-methoxybutyl 4-methylbenzenesulfonate
PubChem CID5240407
Molecular FormulaC12H18O4S
Molecular Weight258.34 g/mol
Exact Mass258.09
IUPAC Name3-methoxybutyl 4-methylbenzenesulfonate
SMILESCOC(C)CCOS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C12H18O4S/c1-10-4-6-12(7-5-10)17(13,14)16-9-8-11(2)15-3/h4-7,11H,8-9H2,1-3H3
InChIKeyHISPATBMMMNTSD-UHFFFAOYSA-N
XLogP2.13
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.34
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-methoxybutyl 4-methylbenzenesulfonate?
The IUPAC name of 3-methoxybutyl 4-methylbenzenesulfonate (CID 5240407) is 3-methoxybutyl 4-methylbenzenesulfonate.
What is the SMILES notation for 3-methoxybutyl 4-methylbenzenesulfonate?
The canonical SMILES for 3-methoxybutyl 4-methylbenzenesulfonate is COC(C)CCOS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of 3-methoxybutyl 4-methylbenzenesulfonate?
The InChIKey is HISPATBMMMNTSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O4S/c1-10-4-6-12(7-5-10)17(13,14)16-9-8-11(2)15-3/h4-7,11H,8-9H2,1-3H3.
What are the key properties of 3-methoxybutyl 4-methylbenzenesulfonate?
3-methoxybutyl 4-methylbenzenesulfonate has a molecular weight of 258.34 g/mol, XLogP of 2.13, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxybutyl 4-methylbenzenesulfonate is sourced from PubChem (CID 5240407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).